NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443754 |
2kfh   |
16181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 184
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 23.201
_Stereo_assign_list.Total_e_high_states 121.874
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 7 ASP QB 150 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.053 0 0
1 8 VAL QG 104 no 90.0 79.9 0.093 0.116 0.023 8 1 no 0.598 0 3
1 9 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.014 0 0
1 10 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 11 VAL QG 16 no 60.0 80.7 1.998 2.477 0.479 21 5 yes 1.321 3 6
1 12 VAL QG 2 yes 90.0 89.4 6.320 7.067 0.747 42 12 yes 1.928 1 6
1 13 GLY QA 103 no 40.0 100.0 0.069 0.069 0.000 8 1 no 0.000 0 0
1 14 LYS QB 124 no 100.0 100.0 0.056 0.056 0.000 7 2 no 0.000 0 0
1 14 LYS QD 163 no 70.0 52.8 0.117 0.221 0.104 4 2 no 0.902 0 3
1 14 LYS QE 166 no 20.0 63.8 0.004 0.006 0.002 4 3 no 0.149 0 0
1 14 LYS QG 118 no 60.0 34.7 0.004 0.010 0.007 8 4 no 0.232 0 0
1 15 ASP QB 110 no 60.0 40.4 0.059 0.146 0.087 8 2 no 0.546 0 2
1 16 LYS QB 117 no 100.0 99.9 0.164 0.164 0.000 8 4 no 0.000 0 0
1 16 LYS QD 183 no 40.0 99.6 0.075 0.075 0.000 1 0 no 0.057 0 0
1 16 LYS QE 180 no 70.0 82.2 0.406 0.495 0.088 2 1 yes 1.062 1 3
1 16 LYS QG 133 no 70.0 32.9 0.340 1.036 0.696 6 0 yes 1.667 4 4
1 17 PRO QB 74 yes 100.0 100.0 0.316 0.316 0.000 11 6 no 0.000 0 0
1 17 PRO QD 51 no 60.0 92.7 0.031 0.034 0.002 14 10 no 0.148 0 0
1 17 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 19 TYR QB 87 no 100.0 98.9 0.048 0.048 0.001 9 0 no 0.694 0 1
1 20 ASP QB 99 no 40.0 74.4 0.094 0.126 0.032 8 0 yes 1.108 1 1
1 21 GLU QB 120 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.136 0 0
1 21 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 22 ILE QG 65 no 90.0 79.1 0.013 0.017 0.004 11 0 no 0.188 0 0
1 23 PHE QB 55 no 50.0 41.6 0.240 0.577 0.337 12 1 yes 1.063 1 4
1 24 TYR QB 64 no 100.0 100.0 0.040 0.040 0.000 11 0 no 0.000 0 0
1 26 LEU QB 33 no 100.0 99.9 0.781 0.782 0.001 16 7 no 0.000 0 0
1 26 LEU QD 4 no 60.0 28.3 0.305 1.079 0.774 32 12 yes 1.335 2 8
1 27 SER QB 173 no 90.0 35.8 0.068 0.189 0.121 3 1 no 0.000 0 0
1 28 PRO QB 19 no 70.0 100.0 0.135 0.135 0.000 20 7 no 0.031 0 0
1 28 PRO QD 18 no 90.0 77.4 1.115 1.440 0.325 21 9 yes 0.740 0 6
1 28 PRO QG 32 yes 90.0 52.2 0.692 1.326 0.634 16 6 no 0.573 0 1
1 29 VAL QG 38 no 20.0 15.3 0.150 0.981 0.831 15 7 yes 1.085 1 4
1 30 ASN QB 84 no 80.0 84.9 1.482 1.744 0.263 10 6 no 0.000 0 0
1 30 ASN QD 132 no 70.0 64.2 0.011 0.017 0.006 7 7 no 0.000 0 0
1 31 GLY QA 82 yes 100.0 100.0 0.556 0.556 0.000 10 4 no 0.031 0 0
1 32 LYS QB 78 no 10.0 73.9 0.653 0.883 0.230 10 3 no 0.262 0 0
1 32 LYS QD 145 no 50.0 36.9 0.068 0.183 0.116 6 3 no 0.368 0 0
1 32 LYS QE 165 no 60.0 33.8 0.043 0.128 0.085 4 3 no 0.908 0 2
1 32 LYS QG 81 no 100.0 91.5 0.407 0.445 0.038 10 4 no 0.334 0 0
1 33 ILE QG 40 no 40.0 6.4 0.004 0.062 0.058 14 1 no 0.483 0 0
1 35 GLY QA 35 no 70.0 98.9 0.022 0.023 0.000 15 3 no 0.036 0 0
1 37 ASN QB 15 no 100.0 100.0 0.524 0.524 0.000 22 10 no 0.024 0 0
1 37 ASN QD 36 no 100.0 0.0 0.000 0.012 0.012 15 4 no 0.143 0 0
1 39 LYS QB 27 no 30.0 82.9 0.227 0.274 0.047 17 2 no 0.099 0 0
1 39 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 39 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 39 LYS QG 60 no 100.0 100.0 0.055 0.055 0.000 12 5 no 0.000 0 0
1 40 LYS QB 116 no 80.0 61.7 0.026 0.043 0.016 8 4 no 0.217 0 0
1 40 LYS QD 169 no 40.0 92.5 0.230 0.248 0.019 3 0 no 0.374 0 0
1 40 LYS QE 179 no 70.0 63.7 0.043 0.068 0.025 2 1 no 0.821 0 1
1 40 LYS QG 129 no 30.0 45.3 0.011 0.024 0.013 7 3 no 0.275 0 0
1 41 GLU QB 109 no 50.0 100.0 0.569 0.569 0.000 8 2 no 0.000 0 0
1 41 GLU QG 58 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.103 0 0
1 42 MET QB 37 no 100.0 100.0 1.339 1.340 0.000 15 5 no 0.439 0 0
1 42 MET QG 28 no 70.0 85.7 0.056 0.065 0.009 17 4 no 0.653 0 1
1 43 VAL QG 23 no 50.0 24.6 0.460 1.870 1.410 18 5 yes 2.517 6 8
1 44 LYS QB 140 no 90.0 89.4 0.458 0.512 0.054 6 2 no 0.736 0 1
1 44 LYS QD 168 no 50.0 45.3 0.179 0.396 0.217 3 0 no 0.952 0 3
1 44 LYS QE 155 no 70.0 19.7 0.285 1.446 1.161 5 3 no 0.964 0 4
1 44 LYS QG 57 no 80.0 52.8 0.355 0.671 0.317 12 4 no 0.964 0 4
1 45 SER QB 69 no 50.0 49.5 1.154 2.331 1.177 11 3 no 0.034 0 0
1 46 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 LYS QD 131 no 70.0 19.9 0.013 0.068 0.054 7 4 no 0.415 0 0
1 46 LYS QE 184 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QG 95 no 70.0 82.2 1.397 1.700 0.303 9 6 no 0.415 0 0
1 47 LEU QB 76 no 100.0 97.8 1.263 1.292 0.029 11 7 no 0.021 0 0
1 47 LEU QD 34 no 90.0 90.2 0.180 0.199 0.019 16 9 no 0.441 0 0
1 48 PRO QB 75 no 80.0 99.7 0.145 0.146 0.000 11 7 no 0.067 0 0
1 48 PRO QD 12 no 100.0 99.6 0.389 0.390 0.002 23 18 no 0.127 0 0
1 48 PRO QG 63 no 70.0 100.0 0.026 0.026 0.000 12 8 no 0.000 0 0
1 49 ASN QB 94 no 90.0 94.9 0.347 0.365 0.019 9 5 no 0.401 0 0
1 49 ASN QD 175 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 51 VAL QG 11 no 100.0 97.9 2.899 2.963 0.064 23 12 no 0.448 0 0
1 52 LEU QB 66 no 60.0 100.0 0.607 0.607 0.000 11 1 no 0.000 0 0
1 52 LEU QD 5 no 90.0 94.9 4.982 5.247 0.265 30 10 yes 1.264 1 4
1 53 GLY QA 26 no 90.0 60.1 0.594 0.988 0.394 18 8 yes 1.565 2 2
1 54 LYS QB 148 no 100.0 98.9 0.308 0.311 0.003 5 0 no 0.100 0 0
1 54 LYS QD 152 no 70.0 51.4 0.278 0.541 0.263 5 1 yes 1.100 1 7
1 54 LYS QE 146 no 80.0 51.9 0.068 0.131 0.063 6 4 no 0.826 0 1
1 54 LYS QG 123 no 80.0 54.2 0.466 0.860 0.394 7 2 no 0.271 0 0
1 55 ILE QG 102 yes 100.0 100.0 0.300 0.300 0.000 8 1 no 0.000 0 0
1 56 TRP QB 20 no 100.0 100.0 0.414 0.414 0.000 19 4 no 0.043 0 0
1 57 LYS QB 151 no 60.0 68.2 0.016 0.023 0.007 5 1 no 0.312 0 0
1 57 LYS QD 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QE 174 no 90.0 54.5 0.002 0.004 0.002 3 2 no 0.128 0 0
1 57 LYS QG 122 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.080 0 0
1 58 LEU QB 49 no 80.0 99.4 0.224 0.225 0.001 14 5 no 0.078 0 0
1 58 LEU QD 14 no 40.0 50.0 1.514 3.028 1.515 22 5 yes 1.624 15 26
1 60 ASP QB 42 no 80.0 99.2 0.050 0.050 0.000 14 2 no 0.474 0 0
1 61 VAL QG 17 no 100.0 100.0 2.217 2.217 0.000 21 6 no 0.000 0 0
1 62 ASP QB 135 no 20.0 100.0 0.027 0.027 0.000 6 1 no 0.000 0 0
1 63 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 63 LYS QD 144 no 70.0 35.0 0.074 0.211 0.138 6 3 no 0.719 0 2
1 63 LYS QE 181 no 70.0 65.3 0.000 0.000 0.000 2 2 no 0.017 0 0
1 63 LYS QG 115 no 60.0 73.1 0.178 0.244 0.066 8 4 yes 1.063 1 2
1 64 ASP QB 108 no 100.0 85.2 0.818 0.960 0.142 8 2 no 0.000 0 0
1 65 GLY QA 54 yes 100.0 99.9 1.242 1.244 0.002 12 0 no 0.086 0 0
1 66 LEU QB 71 no 90.0 80.3 1.466 1.824 0.359 11 5 yes 1.391 2 2
1 66 LEU QD 10 no 90.0 98.5 5.795 5.880 0.085 23 8 no 0.793 0 1
1 67 LEU QB 46 no 100.0 100.0 0.025 0.025 0.000 14 4 no 0.000 0 0
1 67 LEU QD 1 no 100.0 100.0 8.473 8.473 0.000 43 10 no 0.000 0 0
1 68 ASP QB 48 yes 90.0 48.7 0.195 0.400 0.205 14 5 yes 1.016 1 2
1 69 ASP QB 121 no 60.0 61.3 1.151 1.879 0.728 7 2 yes 1.253 2 4
1 70 GLU QB 101 no 100.0 99.5 1.555 1.563 0.008 8 1 no 0.218 0 0
1 70 GLU QG 107 no 60.0 68.3 1.066 1.561 0.495 8 2 yes 1.446 2 3
1 71 GLU QB 47 no 100.0 97.9 0.246 0.251 0.005 14 5 no 0.212 0 0
1 71 GLU QG 59 no 20.0 97.3 0.046 0.048 0.001 12 5 no 0.113 0 0
1 72 PHE QB 25 no 90.0 95.3 0.015 0.016 0.001 18 7 no 0.087 0 0
1 74 LEU QB 31 no 100.0 99.9 0.055 0.055 0.000 16 4 no 0.027 0 0
1 74 LEU QD 3 no 50.0 59.5 0.610 1.026 0.416 36 18 no 0.711 0 7
1 76 ASN QB 68 no 100.0 100.0 0.089 0.089 0.000 11 2 no 0.000 0 0
1 76 ASN QD 106 no 100.0 96.5 1.914 1.984 0.070 8 2 no 0.446 0 0
1 77 HIS QB 7 no 90.0 51.3 2.227 4.343 2.116 24 11 yes 2.228 5 9
1 78 LEU QB 45 no 100.0 99.7 0.626 0.627 0.002 14 4 no 0.124 0 0
1 78 LEU QD 8 no 100.0 100.0 4.595 4.597 0.002 23 4 no 0.101 0 0
1 79 ILE QG 67 no 100.0 95.5 0.312 0.327 0.015 11 2 no 0.301 0 0
1 80 LYS QB 89 no 90.0 92.0 0.359 0.390 0.031 9 2 no 0.490 0 0
1 80 LYS QD 162 no 50.0 40.1 0.080 0.200 0.120 4 2 no 0.739 0 2
1 80 LYS QE 161 yes 100.0 99.5 0.189 0.190 0.001 4 2 no 0.094 0 0
1 80 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 81 VAL QG 9 no 60.0 57.4 1.153 2.011 0.858 23 5 yes 2.564 5 5
1 82 LYS QB 52 no 60.0 28.4 0.348 1.229 0.880 13 5 yes 1.473 6 7
1 82 LYS QD 73 no 30.0 68.1 0.193 0.283 0.090 11 6 yes 1.029 1 4
1 82 LYS QE 119 no 40.0 52.9 0.112 0.212 0.100 8 5 no 0.686 0 1
1 82 LYS QG 72 no 30.0 100.0 0.009 0.009 0.000 11 6 no 0.000 0 0
1 83 LEU QB 56 no 100.0 99.9 0.639 0.640 0.001 12 2 no 0.063 0 0
1 83 LEU QD 44 no 50.0 75.4 0.997 1.323 0.326 14 4 yes 1.229 1 4
1 84 GLU QB 105 no 70.0 90.8 0.305 0.336 0.031 8 2 yes 1.558 1 4
1 84 GLU QG 139 no 40.0 78.8 0.092 0.117 0.025 6 2 no 0.000 0 0
1 85 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 HIS QB 41 no 90.0 37.6 0.007 0.019 0.012 14 2 no 0.340 0 0
1 87 GLU QB 130 no 70.0 46.5 0.010 0.022 0.012 7 4 no 0.214 0 0
1 87 GLU QG 79 no 70.0 46.8 0.010 0.022 0.012 10 4 no 0.214 0 0
1 88 LEU QB 62 no 60.0 100.0 0.047 0.047 0.000 12 7 no 0.000 0 0
1 88 LEU QD 30 no 80.0 96.5 0.633 0.656 0.023 17 9 no 0.317 0 0
1 89 PRO QB 93 no 100.0 99.6 0.922 0.926 0.004 9 5 no 0.130 0 0
1 89 PRO QD 21 no 80.0 80.6 0.215 0.267 0.052 19 14 no 0.630 0 1
1 89 PRO QG 61 no 50.0 100.0 0.037 0.037 0.000 12 6 no 0.000 0 0
1 91 ASP QB 88 no 60.0 98.7 0.367 0.371 0.005 9 1 no 0.144 0 0
1 92 LEU QB 143 no 30.0 50.2 0.064 0.127 0.063 6 3 no 0.000 0 0
1 92 LEU QD 29 no 40.0 99.3 0.162 0.163 0.001 17 5 no 0.094 0 0
1 93 PRO QB 50 no 100.0 100.0 0.089 0.089 0.000 14 10 no 0.000 0 0
1 93 PRO QD 13 no 100.0 90.9 1.432 1.575 0.143 23 19 no 0.715 0 2
1 93 PRO QG 53 no 100.0 93.2 0.992 1.064 0.072 13 9 no 0.849 0 1
1 94 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 94 PRO QD 85 no 100.0 100.0 0.160 0.160 0.000 10 7 no 0.020 0 0
1 94 PRO QG 92 no 100.0 100.0 0.005 0.005 0.000 9 5 no 0.232 0 0
1 95 HIS QB 77 no 100.0 100.0 0.171 0.171 0.000 10 3 no 0.000 0 0
1 96 LEU QB 39 no 50.0 85.5 0.125 0.146 0.021 15 8 no 0.348 0 0
1 96 LEU QD 6 no 70.0 80.4 2.515 3.126 0.612 30 18 no 0.880 0 8
1 97 VAL QG 24 no 90.0 97.9 4.445 4.540 0.095 18 7 no 0.617 0 2
1 98 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 98 PRO QD 22 no 60.0 81.1 0.020 0.025 0.005 19 15 no 0.471 0 0
1 98 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 99 PRO QB 138 no 10.0 100.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 99 PRO QD 100 no 60.0 98.2 0.143 0.146 0.003 8 1 no 0.141 0 0
1 99 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 100 SER QB 177 no 10.0 17.9 0.000 0.000 0.000 2 0 no 0.034 0 0
1 101 LYS QB 128 no 100.0 100.0 0.193 0.193 0.000 7 3 no 0.016 0 0
1 101 LYS QD 113 no 80.0 64.6 0.471 0.729 0.258 8 4 yes 1.139 2 2
1 101 LYS QE 97 no 30.0 33.8 0.053 0.158 0.104 9 7 no 0.798 0 2
1 101 LYS QG 83 no 90.0 38.2 0.011 0.030 0.018 10 5 no 0.445 0 0
1 102 ARG QB 112 no 100.0 100.0 0.492 0.492 0.000 8 3 no 0.016 0 0
1 102 ARG QD 70 no 60.0 10.2 0.004 0.038 0.034 11 5 no 0.581 0 1
1 102 ARG QG 127 no 100.0 95.4 0.332 0.348 0.016 7 3 no 0.400 0 0
1 103 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 ARG QD 156 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 103 ARG QG 153 no 10.0 57.0 0.012 0.020 0.009 5 2 no 0.292 0 0
1 104 HIS QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 ASN QB 164 no 70.0 100.0 0.075 0.075 0.000 4 3 no 0.000 0 0
2 2 ASN QD 126 no 70.0 87.6 0.025 0.028 0.004 7 3 no 0.396 0 0
2 3 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 4 GLU QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLU QG 157 no 70.0 40.1 0.161 0.402 0.241 4 0 yes 1.470 1 3
2 5 SER QB 167 no 70.0 95.6 0.370 0.387 0.017 3 0 yes 1.475 2 2
2 7 GLY QA 134 no 100.0 99.9 1.087 1.087 0.001 6 1 no 0.051 0 0
2 8 PRO QB 111 no 30.0 62.7 0.008 0.012 0.005 8 3 no 0.116 0 0
2 8 PRO QD 125 yes 100.0 97.5 1.982 2.033 0.051 7 3 no 0.027 0 0
2 8 PRO QG 172 yes 100.0 100.0 1.501 1.501 0.000 3 1 no 0.000 0 0
2 9 PHE QB 43 no 100.0 98.6 0.303 0.307 0.004 14 4 no 0.087 0 0
2 12 LYS QD 182 no 40.0 93.2 0.091 0.098 0.007 1 0 no 0.251 0 0
stop_
save_
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